[2-(tert-butylcarbamoylamino)-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate

C22H32N4O4 — CID 2544148

IUPAC[2-(tert-butylcarbamoylamino)-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate
SMILESCc1cc(/C=C(\C#N)C(=O)OCC(=O)NC(=O)NC(C)(C)C)c(C)n1CCC(C)C
InChIInChI=1S/C22H32N4O4/c1-14(2)8-9-26-15(3)10-17(16(26)4)11-18(12-23)20(28)30-13-19(27)24-21(29)25-22(5,6)7/h10-11,14H,8-9,13H2,1-7H3,(H2,24,25,27,29)/b18-11+
InChIKeyURYARRGOCAZBGS-WOJGMQOQSA-N
MW416.52 g/mol
LogP3.23
Rot. Bonds7

About [2-(tert-butylcarbamoylamino)-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate

[2-(tert-butylcarbamoylamino)-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate (PubChem CID 2544148) has the molecular formula C22H32N4O4 and a molecular weight of 416.52 g/mol. Its IUPAC name is [2-(tert-butylcarbamoylamino)-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate.

Molecular Properties

Compound Name[2-(tert-butylcarbamoylamino)-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate
PubChem CID2544148
Molecular FormulaC22H32N4O4
Molecular Weight416.52 g/mol
Exact Mass416.24
IUPAC Name[2-(tert-butylcarbamoylamino)-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate
SMILESCc1cc(/C=C(\C#N)C(=O)OCC(=O)NC(=O)NC(C)(C)C)c(C)n1CCC(C)C
InChIInChI=1S/C22H32N4O4/c1-14(2)8-9-26-15(3)10-17(16(26)4)11-18(12-23)20(28)30-13-19(27)24-21(29)25-22(5,6)7/h10-11,14H,8-9,13H2,1-7H3,(H2,24,25,27,29)/b18-11+
InChIKeyURYARRGOCAZBGS-WOJGMQOQSA-N
XLogP3.23
TPSA113.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylcarbamoylamino)-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate?
The IUPAC name of [2-(tert-butylcarbamoylamino)-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate (CID 2544148) is [2-(tert-butylcarbamoylamino)-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate.
What is the SMILES notation for [2-(tert-butylcarbamoylamino)-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate?
The canonical SMILES for [2-(tert-butylcarbamoylamino)-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate is Cc1cc(/C=C(\C#N)C(=O)OCC(=O)NC(=O)NC(C)(C)C)c(C)n1CCC(C)C.
What is the InChIKey of [2-(tert-butylcarbamoylamino)-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate?
The InChIKey is URYARRGOCAZBGS-WOJGMQOQSA-N. The full InChI is InChI=1S/C22H32N4O4/c1-14(2)8-9-26-15(3)10-17(16(26)4)11-18(12-23)20(28)30-13-19(27)24-21(29)25-22(5,6)7/h10-11,14H,8-9,13H2,1-7H3,(H2,24,25,27,29)/b18-11+.
What are the key properties of [2-(tert-butylcarbamoylamino)-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate?
[2-(tert-butylcarbamoylamino)-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate has a molecular weight of 416.52 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylcarbamoylamino)-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate is sourced from PubChem (CID 2544148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).